4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol

C16H31NO3 — CID 114953741

IUPAC4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(CC1CCCC(C)(C)C1O)CC1(O)CCOCC1
InChIInChI=1S/C16H31NO3/c1-15(2)6-4-5-13(14(15)18)11-17(3)12-16(19)7-9-20-10-8-16/h13-14,18-19H,4-12H2,1-3H3
InChIKeyCDZYQTWKDKOOAG-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.65
Rot. Bonds4

About 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol

4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol (PubChem CID 114953741) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol
PubChem CID114953741
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(CC1CCCC(C)(C)C1O)CC1(O)CCOCC1
InChIInChI=1S/C16H31NO3/c1-15(2)6-4-5-13(14(15)18)11-17(3)12-16(19)7-9-20-10-8-16/h13-14,18-19H,4-12H2,1-3H3
InChIKeyCDZYQTWKDKOOAG-UHFFFAOYSA-N
XLogP1.65
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]cyclohexan-1-ol
CID 79848513
4-[[(2-amino-5,5-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114953600
6-[[2-hydroxypropyl(methyl)amino]methyl]-2,2-dimethylcyclohexan-1-ol
CID 79848357
4-[[(1-hydroxycyclohexyl)methyl-methylamino]methyl]oxan-4-ol
CID 114951907
2-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]cyclohexan-1-ol
CID 113356313
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552
2,2-dimethyl-6-(morpholin-4-ylmethyl)cyclohexan-1-ol
CID 79848658
6-[[benzyl(methyl)amino]methyl]-2,2-dimethylcyclohexan-1-ol
CID 79849284
2,2-dimethyl-5-[[methyl(oxan-4-yl)amino]methyl]cyclopentan-1-ol
CID 79855271
2,2-dimethyl-6-[[methyl(oxan-4-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 79848492
4-[[methyl(2-methylpropyl)amino]methyl]oxan-4-ol
CID 115749283
5-[[cyclopropylmethyl(methyl)amino]methyl]-2,2-dimethylcyclopentan-1-ol
CID 79855050

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol (CID 114953741) is 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol is CN(CC1CCCC(C)(C)C1O)CC1(O)CCOCC1.
What is the InChIKey of 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol?
The InChIKey is CDZYQTWKDKOOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-15(2)6-4-5-13(14(15)18)11-17(3)12-16(19)7-9-20-10-8-16/h13-14,18-19H,4-12H2,1-3H3.
What are the key properties of 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol?
4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol has a molecular weight of 285.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-3,3-dimethylcyclohexyl)methyl-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).